(6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C24H20ClN5OS — CID 6536561

About (6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6536561) has the molecular formula C24H20ClN5OS and a molecular weight of 461.98 g/mol. Its IUPAC name is (6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6536561
• Molecular Formula: C24H20ClN5OS
• Molecular Weight: 461.98 g/mol
• Exact Mass: 461.11
• IUPAC Name: (6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)/C(=O)N=C2SC(C(C)C)=NN2/1
• InChI: InChI=1S/C24H20ClN5OS/c1-14(2)23-28-30-21(26)18(22(31)27-24(30)32-23)11-16-13-29(20-10-6-4-8-17(16)20)12-15-7-3-5-9-19(15)25/h3-11,13-14,26H,12H2,1-2H3/b18-11-,26-21-
• InChIKey: XZJBEMIJLUQZDB-HMQCCPTKSA-N
• XLogP: 5.62
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.98
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6536561) is (6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)/C(=O)N=C2SC(C(C)C)=NN2/1.

What is the InChIKey of (6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is XZJBEMIJLUQZDB-HMQCCPTKSA-N. The full InChI is InChI=1S/C24H20ClN5OS/c1-14(2)23-28-30-21(26)18(22(31)27-24(30)32-23)11-16-13-29(20-10-6-4-8-17(16)20)12-15-7-3-5-9-19(15)25/h3-11,13-14,26H,12H2,1-2H3/b18-11-,26-21-.

What are the key properties of (6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 461.98 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6536561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).